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(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(2-(phenethylamino)ethyl)amino)butanoic acid

ID: ALA1288492

PubChem CID: 50915252

Max Phase: Preclinical

Molecular Formula: C24H34N8O5

Molecular Weight: 514.59

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCNCCc2ccccc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C24H34N8O5/c25-16(24(35)36)7-10-31(11-9-27-8-6-15-4-2-1-3-5-15)12-17-19(33)20(34)23(37-17)32-14-30-18-21(26)28-13-29-22(18)32/h1-5,13-14,16-17,19-20,23,27,33-34H,6-12,25H2,(H,35,36)(H2,26,28,29)/t16-,17+,19+,20+,23+/m0/s1

Standard InChI Key:  XGAZFLUQTAJLGR-GMDRLUGNSA-N

Molfile:  

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M  END

Associated Targets(Human)

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 514.59Molecular Weight (Monoisotopic): 514.2652AlogP: -1.04#Rotatable Bonds: 13
Polar Surface Area: 197.90Molecular Species: ZWITTERIONHBA: 12HBD: 6
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.67CX Basic pKa: 9.87CX LogP: -3.57CX LogD: -4.88
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.15Np Likeness Score: 0.34

References

1. Mori S, Iwase K, Iwanami N, Tanaka Y, Kagechika H, Hirano T..  (2010)  Development of novel bisubstrate-type inhibitors of histone methyltransferase SET7/9.,  18  (23): [PMID:21036620] [10.1016/j.bmc.2010.10.022]
2. Barsyte-Lovejoy, Dalia D and 32 more authors.  2014-09-02  (R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells.  [PMID:25136132]
3. Kaniskan, H Ümit; Konze, Kyle D and Jin, Jian.  2015-02-26  Selective inhibitors of protein methyltransferases.  [PMID:25406853]
4. Takemoto, Yasushi Y and 16 more authors.  2016-04-28  Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription.  [PMID:27088648]
5. Min, Wenjian and 10 more authors.  2020-04-01  Computational discovery and biological evaluation of novel inhibitors targeting histone-lysine N-methyltransferase SET7.  [PMID:32088124]

Source